# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_210429a_a
_database_code_depnum_ccdc_archive 'CCDC 2221028'
loop_
_audit_author_name
_audit_author_address
'Yang Chunyu'
;TongJiUniversity
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(H2 O), C27 H21 N7'
_chemical_formula_sum            'C27 H27 N7 O3'
_chemical_formula_weight         497.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9983(5)
_cell_length_b                   22.1687(11)
_cell_length_c                   11.8733(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.267(2)
_cell_angle_gamma                90
_cell_volume                     2417.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.280
_cell_measurement_theta_min      2.620
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13870
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III COMS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3036
_reflns_number_total             4402
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.4483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O2(H2A,H2B)
3.b Free rotating group:
 O1(H1A,H1B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8402(2) 0.55252(10) -0.2955(2) 0.0395(5) Uani 1 1 d G . . . .
H1A H 0.766455 0.541278 -0.278953 0.059 Uiso 1 1 d G U . . .
H1B H 0.833769 0.530532 -0.358084 0.059 Uiso 1 1 d G U . . .
O2 O 1.0561(3) 0.48032(13) -0.0987(3) 0.0858(10) Uani 1 1 d . U . . .
H2A H 0.980880 0.480388 -0.168247 0.129 Uiso 1 1 d R U . . .
H2B H 1.058500 0.518608 -0.113777 0.129 Uiso 1 1 d R U . . .
O3 O 1.0358(2) 0.64380(9) -0.16439(18) 0.0367(5) Uani 1 1 d G . . . .
H3A H 0.974066 0.615092 -0.199883 0.055 Uiso 1 1 d G U . . .
H3B H 1.058863 0.638193 -0.086438 0.055 Uiso 1 1 d G U . . .
N1 N 0.6147(2) 0.50562(9) -0.2375(2) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.5184(2) 0.44499(9) -0.14187(18) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.0091(2) 0.11067(9) 0.03347(18) 0.0197(5) Uani 1 1 d . . . . .
N4 N -0.1336(2) 0.03509(10) 0.0380(2) 0.0258(5) Uani 1 1 d . . . . .
N5 N 0.7782(2) 0.31059(9) 0.71181(17) 0.0181(5) Uani 1 1 d . . . . .
N6 N 0.8796(2) 0.34603(10) 0.90181(19) 0.0289(5) Uani 1 1 d . . . . .
N7 N 0.4205(2) 0.29890(9) 0.20598(18) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.4989(3) 0.47518(11) -0.3227(2) 0.0247(6) Uani 1 1 d . . . . .
H1 H 0.465649 0.480075 -0.408983 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4392(3) 0.43729(11) -0.2662(2) 0.0235(6) Uani 1 1 d . . . . .
H2 H 0.359158 0.410825 -0.304109 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6224(3) 0.48592(11) -0.1299(2) 0.0232(6) Uani 1 1 d . . . . .
H3 H 0.692998 0.499108 -0.053314 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4933(3) 0.41279(11) -0.0470(2) 0.0186(5) Uani 1 1 d . . . . .
C5 C 0.3541(3) 0.39222(11) -0.0693(2) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.275280 0.403115 -0.143132 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3296(3) 0.35595(11) 0.0153(2) 0.0205(6) Uani 1 1 d . . . . .
H6 H 0.233995 0.341836 -0.000978 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4443(3) 0.33997(10) 0.1242(2) 0.0188(5) Uani 1 1 d . . . . .
C8 C 0.5811(3) 0.36438(11) 0.1490(2) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.658629 0.356172 0.225485 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6066(3) 0.40032(11) 0.0646(2) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.700922 0.416391 0.082625 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3187(3) 0.25099(11) 0.1615(2) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.3077(3) 0.21719(10) 0.0587(2) 0.0180(5) Uani 1 1 d . . . . .
H11 H 0.370165 0.225985 0.017784 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2065(3) 0.17088(11) 0.0158(2) 0.0190(5) Uani 1 1 d . . . . .
H12 H 0.198768 0.148386 -0.054608 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1163(2) 0.15774(11) 0.0768(2) 0.0185(5) Uani 1 1 d . . . . .
C14 C 0.1280(3) 0.19055(11) 0.1794(2) 0.0198(5) Uani 1 1 d . . . . .
H14 H 0.066528 0.181297 0.220931 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2285(3) 0.23670(11) 0.2220(2) 0.0206(6) Uani 1 1 d . . . . .
H15 H 0.236164 0.258773 0.292881 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0752(3) 0.09704(11) -0.0853(2) 0.0220(6) Uani 1 1 d . . . . .
H16 H -0.073109 0.115991 -0.156390 0.026 Uiso 1 1 calc R U . . .
C17 C -0.1628(3) 0.05106(11) -0.0820(2) 0.0250(6) Uani 1 1 d . . . . .
H17 H -0.234099 0.032444 -0.152095 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0302(3) 0.07226(11) 0.1043(2) 0.0240(6) Uani 1 1 d . . . . .
H18 H 0.012034 0.072313 0.191427 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5104(2) 0.30165(11) 0.3338(2) 0.0177(5) Uani 1 1 d . . . . .
C20 C 0.5834(3) 0.25071(11) 0.3964(2) 0.0202(5) Uani 1 1 d . . . . .
H20 H 0.571909 0.213493 0.353902 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6727(3) 0.25358(11) 0.5200(2) 0.0191(5) Uani 1 1 d . . . . .
H21 H 0.722658 0.218563 0.561811 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6889(2) 0.30756(11) 0.5824(2) 0.0173(5) Uani 1 1 d . . . . .
C23 C 0.6179(3) 0.35898(11) 0.5201(2) 0.0202(5) Uani 1 1 d . . . . .
H23 H 0.630852 0.396339 0.562279 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5287(3) 0.35576(11) 0.3969(2) 0.0200(5) Uani 1 1 d . . . . .
H24 H 0.479476 0.390892 0.355014 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8696(3) 0.26587(11) 0.7820(2) 0.0209(6) Uani 1 1 d . . . . .
H25 H 0.886290 0.227324 0.755123 0.025 Uiso 1 1 calc R U . . .
C26 C 0.9305(3) 0.28857(12) 0.8977(2) 0.0245(6) Uani 1 1 d . . . . .
H26 H 0.998680 0.267729 0.966216 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7886(3) 0.35741(12) 0.7887(2) 0.0244(6) Uani 1 1 d . . . . .
H27 H 0.736172 0.394128 0.763636 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1A 0.8704 . ?
O1 H1B 0.8701 . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8698 . ?
O3 H3A 0.8705 . ?
O3 H3B 0.8698 . ?
N1 C1 1.377(3) . ?
N1 C3 1.324(3) . ?
N2 C2 1.382(3) . ?
N2 C3 1.345(3) . ?
N2 C4 1.437(3) . ?
N3 C13 1.438(3) . ?
N3 C16 1.361(3) . ?
N3 C18 1.360(3) . ?
N4 C17 1.382(3) . ?
N4 C18 1.314(3) . ?
N5 C22 1.442(3) . ?
N5 C25 1.382(3) . ?
N5 C27 1.359(3) . ?
N6 C26 1.380(3) . ?
N6 C27 1.315(3) . ?
N7 C7 1.418(3) . ?
N7 C10 1.421(3) . ?
N7 C19 1.427(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.353(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C9 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 C15 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.355(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 C24 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.360(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A O1 H1B 104.4 . . ?
H2A O2 H2B 83.5 . . ?
H3A O3 H3B 104.5 . . ?
C3 N1 C1 105.0(2) . . ?
C2 N2 C4 124.9(2) . . ?
C3 N2 C2 106.8(2) . . ?
C3 N2 C4 128.2(2) . . ?
C16 N3 C13 127.0(2) . . ?
C18 N3 C13 126.1(2) . . ?
C18 N3 C16 106.9(2) . . ?
C18 N4 C17 104.7(2) . . ?
C25 N5 C22 126.4(2) . . ?
C27 N5 C22 127.0(2) . . ?
C27 N5 C25 106.60(19) . . ?
C27 N6 C26 104.9(2) . . ?
C7 N7 C10 120.99(19) . . ?
C7 N7 C19 119.71(19) . . ?
C10 N7 C19 118.98(19) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 N1 110.4(2) . . ?
C2 C1 H1 124.8 . . ?
N2 C2 H2 127.0 . . ?
C1 C2 N2 105.9(2) . . ?
C1 C2 H2 127.0 . . ?
N1 C3 N2 111.9(2) . . ?
N1 C3 H3 124.1 . . ?
N2 C3 H3 124.1 . . ?
C5 C4 N2 119.1(2) . . ?
C5 C4 C9 119.7(2) . . ?
C9 C4 N2 121.2(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 N7 120.0(2) . . ?
C8 C7 N7 121.5(2) . . ?
C8 C7 C6 118.5(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.5(2) . . ?
C8 C9 H9 120.2 . . ?
C11 C10 N7 121.5(2) . . ?
C15 C10 N7 119.5(2) . . ?
C15 C10 C11 119.0(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 N3 120.6(2) . . ?
C14 C13 N3 119.3(2) . . ?
C14 C13 C12 120.1(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
N3 C16 H16 126.9 . . ?
C17 C16 N3 106.2(2) . . ?
C17 C16 H16 126.9 . . ?
N4 C17 H17 124.8 . . ?
C16 C17 N4 110.3(2) . . ?
C16 C17 H17 124.8 . . ?
N3 C18 H18 124.0 . . ?
N4 C18 N3 111.9(2) . . ?
N4 C18 H18 124.0 . . ?
C20 C19 N7 120.7(2) . . ?
C24 C19 N7 120.3(2) . . ?
C24 C19 C20 119.0(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 N5 120.2(2) . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 N5 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
N5 C25 H25 127.2 . . ?
C26 C25 N5 105.6(2) . . ?
C26 C25 H25 127.2 . . ?
N6 C26 H26 124.7 . . ?
C25 C26 N6 110.7(2) . . ?
C25 C26 H26 124.7 . . ?
N5 C27 H27 123.9 . . ?
N6 C27 N5 112.2(2) . . ?
N6 C27 H27 123.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A N1 0.87 1.94 2.803(3) 172.3 . yes
O1 H1B N4 0.87 2.02 2.857(3) 162.3 4_665 yes
O3 H3A O1 0.87 1.95 2.817(3) 173.7 . yes
O3 H3B N6 0.87 2.06 2.899(3) 161.9 3_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 1.0(3) . . . . ?
N2 C4 C5 C6 173.4(2) . . . . ?
N2 C4 C9 C8 -173.8(2) . . . . ?
N3 C13 C14 C15 -179.0(2) . . . . ?
N3 C16 C17 N4 -0.6(3) . . . . ?
N5 C22 C23 C24 -178.0(2) . . . . ?
N5 C25 C26 N6 0.2(3) . . . . ?
N7 C7 C8 C9 174.5(2) . . . . ?
N7 C10 C11 C12 -179.3(2) . . . . ?
N7 C10 C15 C14 179.5(2) . . . . ?
N7 C19 C20 C21 178.8(2) . . . . ?
N7 C19 C24 C23 -178.6(2) . . . . ?
C1 N1 C3 N2 -0.1(3) . . . . ?
C2 N2 C3 N1 0.7(3) . . . . ?
C2 N2 C4 C5 -28.3(3) . . . . ?
C2 N2 C4 C9 149.6(2) . . . . ?
C3 N1 C1 C2 -0.6(3) . . . . ?
C3 N2 C2 C1 -1.0(3) . . . . ?
C3 N2 C4 C5 154.0(2) . . . . ?
C3 N2 C4 C9 -28.1(4) . . . . ?
C4 N2 C2 C1 -179.1(2) . . . . ?
C4 N2 C3 N1 178.8(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C4 C9 C8 4.0(4) . . . . ?
C5 C6 C7 N7 -174.9(2) . . . . ?
C5 C6 C7 C8 4.0(4) . . . . ?
C6 C7 C8 C9 -4.5(4) . . . . ?
C7 N7 C10 C11 41.7(3) . . . . ?
C7 N7 C10 C15 -139.0(2) . . . . ?
C7 N7 C19 C20 -126.1(3) . . . . ?
C7 N7 C19 C24 52.4(3) . . . . ?
C7 C8 C9 C4 0.5(4) . . . . ?
C9 C4 C5 C6 -4.5(4) . . . . ?
C10 N7 C7 C6 33.6(3) . . . . ?
C10 N7 C7 C8 -145.3(2) . . . . ?
C10 N7 C19 C20 47.5(3) . . . . ?
C10 N7 C19 C24 -134.0(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
C11 C12 C13 N3 179.1(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 N3 C16 C17 -178.0(2) . . . . ?
C13 N3 C18 N4 178.5(2) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C15 C10 C11 C12 1.4(3) . . . . ?
C16 N3 C13 C12 -38.7(3) . . . . ?
C16 N3 C13 C14 140.5(2) . . . . ?
C16 N3 C18 N4 0.2(3) . . . . ?
C17 N4 C18 N3 -0.6(3) . . . . ?
C18 N3 C13 C12 143.4(2) . . . . ?
C18 N3 C13 C14 -37.4(3) . . . . ?
C18 N3 C16 C17 0.2(3) . . . . ?
C18 N4 C17 C16 0.7(3) . . . . ?
C19 N7 C7 C6 -153.0(2) . . . . ?
C19 N7 C7 C8 28.1(3) . . . . ?
C19 N7 C10 C11 -131.8(2) . . . . ?
C19 N7 C10 C15 47.5(3) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C20 C21 C22 N5 178.2(2) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 N5 C25 C26 -179.8(2) . . . . ?
C22 N5 C27 N6 179.8(2) . . . . ?
C22 C23 C24 C19 -0.8(4) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C25 N5 C22 C21 9.4(4) . . . . ?
C25 N5 C22 C23 -171.0(2) . . . . ?
C25 N5 C27 N6 0.3(3) . . . . ?
C26 N6 C27 N5 -0.2(3) . . . . ?
C27 N5 C22 C21 -170.0(2) . . . . ?
C27 N5 C22 C23 9.6(4) . . . . ?
C27 N5 C25 C26 -0.3(3) . . . . ?
C27 N6 C26 C25 0.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
